CID 12310947

Aldrin

Structural Information

Molecular Formula
C12H8Cl6
SMILES
C1[C@@H]2C=C[C@H]1[C@H]3[C@@H]2[C@]4(C(=C([C@@]3(C4(Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5+,6+,7-,10+,11-
InChIKey
QBYJBZPUGVGKQQ-SJJAEHHWSA-N
Compound name
(1S,2S,3S,6R,7R,8R)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

639
References

34549
Patents

361.8757 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.882976 197.0
[M+Na]+ 384.864918 208.8
[M-H]- 360.868424 194.2
[M+NH4]+ 379.909523 221.7
[M+K]+ 400.838858 200.3
[M+H-H2O]+ 344.872960 195.3
[M+HCOO]- 406.873901 187.0
[M+CH3COO]- 420.889551 203.3
[M+Na-2H]- 382.850366 190.9
[M]+ 361.87515142 194.8
[M]- 361.87624858 194.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe